Understanding the Interlayer Coupling in 1T/1H-NbSe_2 Hetero-Bilayers

The properties of 2D materials are strongly influenced by their substrate, leading to a variety of "proximity effects" like screening, charge transfer, and hybridization. Surprisingly, there is a dearth of theoretical studies on these effects. Particularly, previous theoretical research on the Star of David (SOD) structure in 1T-NbSe_2 has focused on single-layer configurations or stacking with the same 1T phase without any real substrate. Here, we depart from these approaches and explore how these proximity effects shape the electronic and magnetic properties of the 1T-NbSe_2 phase when it is grown on the metallic 1H-NbSe_2 substrate. Using Density Functional Calculations, we establish a common framework to define the key characteristics of both free-standning 1T-NbSe_2 and 1H-NbSe_2. We then identify the optimal stacking arrangement for these two layers, revealing a transfer from the 1T to the 1H phase and a reorganization of charge within each layer. Our findings indicate that the magnetic moment of the SOD structure is still robust; however, is diminished due to a reduction in the on-site Coulomb interaction of the Hubbard bands. Additionally, the interlayer coupling induces metallicity in the 1T phase and increases the decoupling of the lower Hubbard band from the valence band.